USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -110:sc= -1.55 USER MOD Set 1.2: A 18 CYS SG : rot 170:sc= -0.68 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.527 K(o=-3.3,f=-7.8!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.565 K(o=-3.3,f=-5.3) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.0245 (180deg=-0.198) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.195 X(o=-0.2,f=-0.26) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.137 F(o=-1.3,f=-0.14) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.136 -8.281 -4.380 1.00 0.00 N ATOM 100 CA LYS A 11 -6.812 -7.674 -4.460 1.00 0.00 C ATOM 101 C LYS A 11 -6.266 -7.744 -5.882 1.00 0.00 C ATOM 102 O LYS A 11 -5.173 -8.254 -6.128 1.00 0.00 O ATOM 103 CB LYS A 11 -5.849 -8.372 -3.497 1.00 0.00 C ATOM 104 CG LYS A 11 -6.365 -8.449 -2.070 1.00 0.00 C ATOM 105 CD LYS A 11 -5.419 -9.233 -1.177 1.00 0.00 C ATOM 106 CE LYS A 11 -5.521 -10.729 -1.436 1.00 0.00 C ATOM 107 NZ LYS A 11 -6.818 -11.287 -0.962 1.00 0.00 N ATOM 0 HA LYS A 11 -6.903 -6.626 -4.176 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.655 -9.382 -3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.896 -7.843 -3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.491 -7.442 -1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.348 -8.920 -2.062 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.395 -8.902 -1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.649 -9.027 -0.132 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.411 -10.921 -2.503 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.700 -11.241 -0.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.749 -12.323 -0.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.040 -10.900 -0.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.572 -11.028 -1.630 1.00 0.00 H new ATOM 121 N PRO A 12 -7.042 -7.219 -6.842 1.00 0.00 N ATOM 122 CA PRO A 12 -6.655 -7.209 -8.256 1.00 0.00 C ATOM 123 C PRO A 12 -5.499 -6.255 -8.533 1.00 0.00 C ATOM 124 O PRO A 12 -5.067 -6.102 -9.676 1.00 0.00 O ATOM 125 CB PRO A 12 -7.924 -6.733 -8.968 1.00 0.00 C ATOM 126 CG PRO A 12 -8.660 -5.943 -7.941 1.00 0.00 C ATOM 127 CD PRO A 12 -8.358 -6.595 -6.621 1.00 0.00 C ATOM 0 HA PRO A 12 -6.304 -8.185 -8.590 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.684 -6.124 -9.839 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.519 -7.575 -9.322 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.337 -4.902 -7.945 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.731 -5.945 -8.141 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.326 -5.866 -5.811 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.114 -7.334 -6.356 1.00 0.00 H new ATOM 135 N TYR A 13 -5.001 -5.615 -7.481 1.00 0.00 N ATOM 136 CA TYR A 13 -3.895 -4.673 -7.612 1.00 0.00 C ATOM 137 C TYR A 13 -2.629 -5.227 -6.965 1.00 0.00 C ATOM 138 O TYR A 13 -2.666 -5.760 -5.857 1.00 0.00 O ATOM 139 CB TYR A 13 -4.262 -3.332 -6.976 1.00 0.00 C ATOM 140 CG TYR A 13 -5.521 -2.716 -7.543 1.00 0.00 C ATOM 141 CD1 TYR A 13 -6.774 -3.095 -7.078 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.457 -1.754 -8.544 1.00 0.00 C ATOM 143 CE1 TYR A 13 -7.927 -2.536 -7.595 1.00 0.00 C ATOM 144 CE2 TYR A 13 -6.604 -1.189 -9.066 1.00 0.00 C ATOM 145 CZ TYR A 13 -7.837 -1.583 -8.588 1.00 0.00 C ATOM 146 OH TYR A 13 -8.982 -1.023 -9.104 1.00 0.00 O ATOM 0 H TYR A 13 -5.345 -5.731 -6.528 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.702 -4.522 -8.674 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.388 -3.471 -5.902 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.434 -2.636 -7.112 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.848 -3.839 -6.299 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.494 -1.443 -8.920 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.893 -2.844 -7.224 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.536 -0.443 -9.844 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.744 -0.369 -9.794 1.00 0.00 H new ATOM 156 N GLY A 14 -1.507 -5.095 -7.667 1.00 0.00 N ATOM 157 CA GLY A 14 -0.244 -5.585 -7.147 1.00 0.00 C ATOM 158 C GLY A 14 0.873 -4.571 -7.286 1.00 0.00 C ATOM 159 O GLY A 14 1.211 -4.156 -8.396 1.00 0.00 O ATOM 0 H GLY A 14 -1.451 -4.657 -8.587 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.364 -5.846 -6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.032 -6.499 -7.673 1.00 0.00 H new ATOM 163 N CYS A 15 1.449 -4.169 -6.158 1.00 0.00 N ATOM 164 CA CYS A 15 2.534 -3.195 -6.158 1.00 0.00 C ATOM 165 C CYS A 15 3.852 -3.849 -6.560 1.00 0.00 C ATOM 166 O CYS A 15 4.778 -3.950 -5.756 1.00 0.00 O ATOM 167 CB CYS A 15 2.671 -2.553 -4.776 1.00 0.00 C ATOM 168 SG CYS A 15 3.748 -1.084 -4.741 1.00 0.00 S ATOM 0 H CYS A 15 1.182 -4.503 -5.232 1.00 0.00 H new ATOM 0 HA CYS A 15 2.295 -2.422 -6.888 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.680 -2.273 -4.418 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.063 -3.295 -4.080 1.00 0.00 H new ATOM 0 HG CYS A 15 4.843 -1.364 -4.098 1.00 0.00 H new ATOM 173 N ASN A 16 3.929 -4.292 -7.811 1.00 0.00 N ATOM 174 CA ASN A 16 5.134 -4.937 -8.321 1.00 0.00 C ATOM 175 C ASN A 16 6.385 -4.320 -7.702 1.00 0.00 C ATOM 176 O ASN A 16 7.365 -5.015 -7.436 1.00 0.00 O ATOM 177 CB ASN A 16 5.195 -4.820 -9.845 1.00 0.00 C ATOM 178 CG ASN A 16 3.941 -5.347 -10.516 1.00 0.00 C ATOM 179 OD1 ASN A 16 3.042 -4.582 -10.865 1.00 0.00 O ATOM 180 ND2 ASN A 16 3.876 -6.661 -10.699 1.00 0.00 N ATOM 0 H ASN A 16 3.172 -4.216 -8.490 1.00 0.00 H new ATOM 0 HA ASN A 16 5.096 -5.991 -8.046 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.340 -3.776 -10.121 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.060 -5.370 -10.215 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.057 -7.074 -11.145 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.645 -7.257 -10.394 1.00 0.00 H new ATOM 187 N GLU A 17 6.342 -3.010 -7.476 1.00 0.00 N ATOM 188 CA GLU A 17 7.472 -2.300 -6.888 1.00 0.00 C ATOM 189 C GLU A 17 8.074 -3.096 -5.733 1.00 0.00 C ATOM 190 O GLU A 17 9.286 -3.303 -5.672 1.00 0.00 O ATOM 191 CB GLU A 17 7.035 -0.918 -6.397 1.00 0.00 C ATOM 192 CG GLU A 17 6.984 0.130 -7.496 1.00 0.00 C ATOM 193 CD GLU A 17 5.697 0.074 -8.295 1.00 0.00 C ATOM 194 OE1 GLU A 17 4.723 0.748 -7.898 1.00 0.00 O ATOM 195 OE2 GLU A 17 5.663 -0.642 -9.318 1.00 0.00 O ATOM 0 H GLU A 17 5.538 -2.420 -7.691 1.00 0.00 H new ATOM 0 HA GLU A 17 8.233 -2.180 -7.659 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.050 -1.000 -5.938 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.722 -0.584 -5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.090 1.121 -7.054 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.831 -0.011 -8.168 1.00 0.00 H new ATOM 202 N CYS A 18 7.218 -3.538 -4.818 1.00 0.00 N ATOM 203 CA CYS A 18 7.663 -4.310 -3.664 1.00 0.00 C ATOM 204 C CYS A 18 7.110 -5.731 -3.714 1.00 0.00 C ATOM 205 O CYS A 18 7.785 -6.685 -3.328 1.00 0.00 O ATOM 206 CB CYS A 18 7.225 -3.626 -2.367 1.00 0.00 C ATOM 207 SG CYS A 18 5.418 -3.536 -2.148 1.00 0.00 S ATOM 0 H CYS A 18 6.212 -3.375 -4.853 1.00 0.00 H new ATOM 0 HA CYS A 18 8.751 -4.361 -3.691 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.656 -4.163 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.634 -2.616 -2.345 1.00 0.00 H new ATOM 0 HG CYS A 18 5.146 -3.139 -0.940 1.00 0.00 H new ATOM 212 N GLY A 19 5.877 -5.864 -4.193 1.00 0.00 N ATOM 213 CA GLY A 19 5.254 -7.172 -4.286 1.00 0.00 C ATOM 214 C GLY A 19 4.108 -7.339 -3.307 1.00 0.00 C ATOM 215 O GLY A 19 3.797 -8.453 -2.888 1.00 0.00 O ATOM 0 H GLY A 19 5.298 -5.090 -4.518 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.886 -7.325 -5.301 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.003 -7.942 -4.099 1.00 0.00 H new ATOM 219 N LYS A 20 3.479 -6.227 -2.940 1.00 0.00 N ATOM 220 CA LYS A 20 2.361 -6.254 -2.004 1.00 0.00 C ATOM 221 C LYS A 20 1.033 -6.111 -2.740 1.00 0.00 C ATOM 222 O LYS A 20 0.943 -5.419 -3.754 1.00 0.00 O ATOM 223 CB LYS A 20 2.508 -5.134 -0.972 1.00 0.00 C ATOM 224 CG LYS A 20 3.345 -5.524 0.234 1.00 0.00 C ATOM 225 CD LYS A 20 3.273 -4.471 1.327 1.00 0.00 C ATOM 226 CE LYS A 20 1.951 -4.538 2.078 1.00 0.00 C ATOM 227 NZ LYS A 20 1.613 -3.238 2.721 1.00 0.00 N ATOM 0 H LYS A 20 3.725 -5.296 -3.277 1.00 0.00 H new ATOM 0 HA LYS A 20 2.370 -7.216 -1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.960 -4.266 -1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.517 -4.831 -0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.997 -6.480 0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.382 -5.662 -0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.097 -4.613 2.026 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.394 -3.481 0.888 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.155 -4.820 1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.004 -5.317 2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.706 -3.324 3.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.360 -2.981 3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.537 -2.500 1.992 1.00 0.00 H new ATOM 241 N THR A 21 0.001 -6.770 -2.221 1.00 0.00 N ATOM 242 CA THR A 21 -1.323 -6.717 -2.828 1.00 0.00 C ATOM 243 C THR A 21 -2.276 -5.867 -1.995 1.00 0.00 C ATOM 244 O THR A 21 -2.103 -5.729 -0.784 1.00 0.00 O ATOM 245 CB THR A 21 -1.922 -8.126 -2.995 1.00 0.00 C ATOM 246 OG1 THR A 21 -2.004 -8.777 -1.722 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.079 -8.963 -3.945 1.00 0.00 C ATOM 0 H THR A 21 0.057 -7.347 -1.382 1.00 0.00 H new ATOM 0 HA THR A 21 -1.201 -6.264 -3.812 1.00 0.00 H new ATOM 0 HB THR A 21 -2.922 -8.024 -3.416 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.387 -9.672 -1.836 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.522 -9.954 -4.047 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.042 -8.479 -4.921 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.068 -9.056 -3.548 1.00 0.00 H new ATOM 255 N PHE A 22 -3.283 -5.299 -2.651 1.00 0.00 N ATOM 256 CA PHE A 22 -4.264 -4.462 -1.970 1.00 0.00 C ATOM 257 C PHE A 22 -5.664 -4.705 -2.525 1.00 0.00 C ATOM 258 O PHE A 22 -5.871 -4.710 -3.738 1.00 0.00 O ATOM 259 CB PHE A 22 -3.894 -2.985 -2.116 1.00 0.00 C ATOM 260 CG PHE A 22 -2.523 -2.656 -1.597 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.406 -2.823 -2.399 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.353 -2.178 -0.307 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.144 -2.522 -1.923 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.093 -1.875 0.173 1.00 0.00 C ATOM 265 CZ PHE A 22 0.013 -2.046 -0.636 1.00 0.00 C ATOM 0 H PHE A 22 -3.441 -5.403 -3.653 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.260 -4.727 -0.913 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.952 -2.707 -3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.629 -2.380 -1.585 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.523 -3.192 -3.407 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.214 -2.041 0.330 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.719 -2.659 -2.557 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.973 -1.505 1.180 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.998 -1.808 -0.263 1.00 0.00 H new ATOM 275 N SER A 23 -6.623 -4.906 -1.626 1.00 0.00 N ATOM 276 CA SER A 23 -8.004 -5.154 -2.025 1.00 0.00 C ATOM 277 C SER A 23 -8.529 -4.019 -2.899 1.00 0.00 C ATOM 278 O SER A 23 -9.216 -4.255 -3.893 1.00 0.00 O ATOM 279 CB SER A 23 -8.892 -5.315 -0.790 1.00 0.00 C ATOM 280 OG SER A 23 -10.229 -5.610 -1.158 1.00 0.00 O ATOM 0 H SER A 23 -6.469 -4.902 -0.618 1.00 0.00 H new ATOM 0 HA SER A 23 -8.029 -6.077 -2.605 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.501 -6.113 -0.158 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.868 -4.400 -0.199 1.00 0.00 H new ATOM 0 HG SER A 23 -10.776 -5.710 -0.351 1.00 0.00 H new ATOM 286 N GLN A 24 -8.200 -2.788 -2.521 1.00 0.00 N ATOM 287 CA GLN A 24 -8.639 -1.617 -3.269 1.00 0.00 C ATOM 288 C GLN A 24 -7.447 -0.769 -3.702 1.00 0.00 C ATOM 289 O GLN A 24 -6.415 -0.742 -3.031 1.00 0.00 O ATOM 290 CB GLN A 24 -9.599 -0.776 -2.425 1.00 0.00 C ATOM 291 CG GLN A 24 -8.981 -0.260 -1.135 1.00 0.00 C ATOM 292 CD GLN A 24 -10.018 0.260 -0.159 1.00 0.00 C ATOM 293 OE1 GLN A 24 -9.890 1.525 0.223 1.00 0.00 O flip ATOM 294 NE2 GLN A 24 -10.925 -0.467 0.247 1.00 0.00 N flip ATOM 0 H GLN A 24 -7.631 -2.576 -1.701 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.160 -1.962 -4.162 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.944 0.071 -3.018 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.477 -1.375 -2.184 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.413 -1.061 -0.663 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.275 0.537 -1.368 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.986 -1.434 -0.073 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.616 -0.103 0.903 1.00 0.00 H new ATOM 303 N LYS A 25 -7.596 -0.078 -4.827 1.00 0.00 N ATOM 304 CA LYS A 25 -6.533 0.772 -5.350 1.00 0.00 C ATOM 305 C LYS A 25 -6.300 1.973 -4.440 1.00 0.00 C ATOM 306 O LYS A 25 -5.159 2.332 -4.149 1.00 0.00 O ATOM 307 CB LYS A 25 -6.881 1.248 -6.762 1.00 0.00 C ATOM 308 CG LYS A 25 -8.094 2.160 -6.815 1.00 0.00 C ATOM 309 CD LYS A 25 -8.432 2.557 -8.242 1.00 0.00 C ATOM 310 CE LYS A 25 -7.561 3.709 -8.721 1.00 0.00 C ATOM 311 NZ LYS A 25 -7.663 3.906 -10.194 1.00 0.00 N ATOM 0 H LYS A 25 -8.443 -0.090 -5.395 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.616 0.184 -5.387 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.023 1.774 -7.181 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.062 0.379 -7.395 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.949 1.656 -6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.903 3.055 -6.223 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.298 1.699 -8.901 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.482 2.844 -8.302 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.858 4.625 -8.211 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.523 3.516 -8.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.055 4.700 -10.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.356 3.041 -10.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.649 4.116 -10.449 1.00 0.00 H new ATOM 325 N SER A 26 -7.388 2.591 -3.992 1.00 0.00 N ATOM 326 CA SER A 26 -7.302 3.754 -3.116 1.00 0.00 C ATOM 327 C SER A 26 -6.159 3.598 -2.117 1.00 0.00 C ATOM 328 O SER A 26 -5.374 4.523 -1.907 1.00 0.00 O ATOM 329 CB SER A 26 -8.622 3.956 -2.370 1.00 0.00 C ATOM 330 OG SER A 26 -8.540 5.053 -1.476 1.00 0.00 O ATOM 0 H SER A 26 -8.340 2.306 -4.221 1.00 0.00 H new ATOM 0 HA SER A 26 -7.105 4.630 -3.734 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.426 4.126 -3.086 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.873 3.051 -1.818 1.00 0.00 H new ATOM 0 HG SER A 26 -9.397 5.162 -1.013 1.00 0.00 H new ATOM 336 N ILE A 27 -6.073 2.422 -1.506 1.00 0.00 N ATOM 337 CA ILE A 27 -5.026 2.143 -0.530 1.00 0.00 C ATOM 338 C ILE A 27 -3.671 1.980 -1.210 1.00 0.00 C ATOM 339 O ILE A 27 -2.660 2.503 -0.738 1.00 0.00 O ATOM 340 CB ILE A 27 -5.337 0.873 0.282 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.680 1.016 1.001 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.223 0.597 1.281 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.146 -0.257 1.671 1.00 0.00 C ATOM 0 H ILE A 27 -6.715 1.647 -1.669 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.990 2.996 0.147 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.402 0.028 -0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.599 1.803 1.751 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.435 1.336 0.283 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.457 -0.304 1.848 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.283 0.456 0.748 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.130 1.441 1.964 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.104 -0.081 2.160 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.259 -1.041 0.923 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.411 -0.567 2.414 1.00 0.00 H new ATOM 355 N LEU A 28 -3.656 1.252 -2.321 1.00 0.00 N ATOM 356 CA LEU A 28 -2.425 1.020 -3.068 1.00 0.00 C ATOM 357 C LEU A 28 -1.783 2.341 -3.482 1.00 0.00 C ATOM 358 O LEU A 28 -0.611 2.589 -3.198 1.00 0.00 O ATOM 359 CB LEU A 28 -2.708 0.168 -4.306 1.00 0.00 C ATOM 360 CG LEU A 28 -1.617 0.154 -5.376 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.358 -0.514 -4.846 1.00 0.00 C ATOM 362 CD2 LEU A 28 -2.109 -0.552 -6.631 1.00 0.00 C ATOM 0 H LEU A 28 -4.483 0.812 -2.725 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.731 0.486 -2.419 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.885 -0.858 -3.983 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.632 0.523 -4.763 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.376 1.185 -5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.408 -0.515 -5.622 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.006 0.034 -3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.584 -1.541 -4.559 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.319 -0.552 -7.382 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.379 -1.580 -6.388 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.982 -0.030 -7.023 1.00 0.00 H new ATOM 374 N SER A 29 -2.559 3.185 -4.153 1.00 0.00 N ATOM 375 CA SER A 29 -2.066 4.480 -4.608 1.00 0.00 C ATOM 376 C SER A 29 -1.175 5.124 -3.550 1.00 0.00 C ATOM 377 O SER A 29 -0.013 5.437 -3.808 1.00 0.00 O ATOM 378 CB SER A 29 -3.236 5.408 -4.940 1.00 0.00 C ATOM 379 OG SER A 29 -4.100 4.818 -5.896 1.00 0.00 O ATOM 0 H SER A 29 -3.532 2.996 -4.394 1.00 0.00 H new ATOM 0 HA SER A 29 -1.473 4.319 -5.509 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.794 5.634 -4.031 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.856 6.355 -5.324 1.00 0.00 H new ATOM 0 HG SER A 29 -4.840 5.430 -6.090 1.00 0.00 H new ATOM 385 N ALA A 30 -1.730 5.319 -2.358 1.00 0.00 N ATOM 386 CA ALA A 30 -0.986 5.924 -1.260 1.00 0.00 C ATOM 387 C ALA A 30 0.278 5.131 -0.950 1.00 0.00 C ATOM 388 O ALA A 30 1.351 5.704 -0.755 1.00 0.00 O ATOM 389 CB ALA A 30 -1.865 6.025 -0.021 1.00 0.00 C ATOM 0 H ALA A 30 -2.691 5.067 -2.128 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.688 6.927 -1.565 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.298 6.478 0.792 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.737 6.641 -0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.191 5.028 0.276 1.00 0.00 H new ATOM 395 N HIS A 31 0.146 3.809 -0.906 1.00 0.00 N ATOM 396 CA HIS A 31 1.280 2.936 -0.620 1.00 0.00 C ATOM 397 C HIS A 31 2.394 3.140 -1.642 1.00 0.00 C ATOM 398 O HIS A 31 3.571 2.955 -1.335 1.00 0.00 O ATOM 399 CB HIS A 31 0.836 1.473 -0.616 1.00 0.00 C ATOM 400 CG HIS A 31 1.976 0.501 -0.631 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.658 0.124 0.507 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.552 -0.173 -1.653 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.605 -0.738 0.185 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.562 -0.936 -1.120 1.00 0.00 N ATOM 0 H HIS A 31 -0.734 3.319 -1.065 1.00 0.00 H new ATOM 0 HA HIS A 31 1.665 3.193 0.367 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.225 1.290 0.268 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.203 1.292 -1.485 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.270 -0.121 -2.694 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.297 -1.202 0.872 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.179 -1.555 -1.646 1.00 0.00 H new ATOM 412 N GLN A 32 2.013 3.521 -2.857 1.00 0.00 N ATOM 413 CA GLN A 32 2.981 3.748 -3.924 1.00 0.00 C ATOM 414 C GLN A 32 3.678 5.093 -3.750 1.00 0.00 C ATOM 415 O GLN A 32 4.834 5.259 -4.139 1.00 0.00 O ATOM 416 CB GLN A 32 2.291 3.691 -5.288 1.00 0.00 C ATOM 417 CG GLN A 32 1.978 2.278 -5.753 1.00 0.00 C ATOM 418 CD GLN A 32 1.582 2.218 -7.215 1.00 0.00 C ATOM 419 OE1 GLN A 32 1.209 3.230 -7.810 1.00 0.00 O ATOM 420 NE2 GLN A 32 1.662 1.030 -7.802 1.00 0.00 N ATOM 0 H GLN A 32 1.042 3.679 -3.127 1.00 0.00 H new ATOM 0 HA GLN A 32 3.733 2.960 -3.871 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.364 4.263 -5.241 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.927 4.176 -6.028 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.850 1.645 -5.591 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.170 1.870 -5.145 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.976 0.218 -7.270 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.409 0.929 -8.785 1.00 0.00 H new ATOM 429 N ARG A 33 2.968 6.050 -3.162 1.00 0.00 N ATOM 430 CA ARG A 33 3.518 7.382 -2.938 1.00 0.00 C ATOM 431 C ARG A 33 4.937 7.297 -2.384 1.00 0.00 C ATOM 432 O ARG A 33 5.840 7.994 -2.850 1.00 0.00 O ATOM 433 CB ARG A 33 2.629 8.168 -1.973 1.00 0.00 C ATOM 434 CG ARG A 33 1.231 8.432 -2.510 1.00 0.00 C ATOM 435 CD ARG A 33 1.172 9.733 -3.295 1.00 0.00 C ATOM 436 NE ARG A 33 0.059 9.752 -4.240 1.00 0.00 N ATOM 437 CZ ARG A 33 -0.305 10.830 -4.925 1.00 0.00 C ATOM 438 NH1 ARG A 33 0.354 11.970 -4.772 1.00 0.00 N ATOM 439 NH2 ARG A 33 -1.330 10.768 -5.766 1.00 0.00 N ATOM 0 H ARG A 33 2.011 5.928 -2.832 1.00 0.00 H new ATOM 0 HA ARG A 33 3.550 7.901 -3.896 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.551 7.618 -1.035 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.108 9.121 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.924 7.605 -3.150 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.524 8.473 -1.682 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.074 10.570 -2.603 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.108 9.873 -3.835 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.468 8.890 -4.382 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.143 12.021 -4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.072 12.797 -5.299 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.839 9.892 -5.886 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.609 11.596 -6.292 1.00 0.00 H new ATOM 453 N THR A 34 5.128 6.439 -1.386 1.00 0.00 N ATOM 454 CA THR A 34 6.436 6.265 -0.768 1.00 0.00 C ATOM 455 C THR A 34 7.417 5.608 -1.733 1.00 0.00 C ATOM 456 O THR A 34 8.630 5.792 -1.622 1.00 0.00 O ATOM 457 CB THR A 34 6.343 5.412 0.511 1.00 0.00 C ATOM 458 OG1 THR A 34 7.626 5.335 1.143 1.00 0.00 O ATOM 459 CG2 THR A 34 5.845 4.010 0.192 1.00 0.00 C ATOM 0 H THR A 34 4.393 5.854 -0.989 1.00 0.00 H new ATOM 0 HA THR A 34 6.798 7.260 -0.508 1.00 0.00 H new ATOM 0 HB THR A 34 5.633 5.888 1.187 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.558 4.792 1.956 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.788 3.426 1.111 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.856 4.070 -0.262 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.534 3.528 -0.501 1.00 0.00 H new ATOM 467 N HIS A 35 6.885 4.842 -2.680 1.00 0.00 N ATOM 468 CA HIS A 35 7.715 4.159 -3.666 1.00 0.00 C ATOM 469 C HIS A 35 8.214 5.136 -4.727 1.00 0.00 C ATOM 470 O HIS A 35 7.721 5.149 -5.855 1.00 0.00 O ATOM 471 CB HIS A 35 6.930 3.027 -4.328 1.00 0.00 C ATOM 472 CG HIS A 35 6.850 1.786 -3.494 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.964 1.123 -3.023 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.781 1.087 -3.045 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.583 0.070 -2.322 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.263 0.026 -2.320 1.00 0.00 N ATOM 0 H HIS A 35 5.884 4.679 -2.785 1.00 0.00 H new ATOM 0 HA HIS A 35 8.578 3.739 -3.149 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.920 3.375 -4.545 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.395 2.784 -5.283 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.931 1.402 -3.190 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.742 1.321 -3.224 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.239 -0.635 -1.834 1.00 0.00 H new